Research on compatibility mechanisms between waste wood oil and petroleum asphalt through molecular dynamics

doi:10.11949/0438-1157.20230656

Abstract

Abstract:

With the help of molecular dynamics (MD) method, 9 systems including AAA-1 asphalt molecular model, 4 bio-asphalt models with different waste wood oil (WWO) modifier content and their corresponding 4 WWO molecular models were constructed. The validity of the above model was verified, and the influence mechanism of temperature and modifier dosage on the compatibility between WWO and petroleum asphalt was analyzed based on microscopic indicators. The results show that the cohesive energy density (CED) and solubility parameters of both WWO and petroleum asphalt indicated a downward trend as the temperature rises. The non-bonding and van der Waals interaction energy were more suitable as evaluation indicators for the interaction between WWO and petroleum asphalt. Furthermore, the petroleum asphalt and bio-asphalts showed similar radial distribution function (RDF) peaks at around 1.11 Å, and the peak height decreased slightly due to the addition of WWO. The free volume fraction (FFV) will decrease as the probe radius increases and increase as the temperature increases. After adding WWO, the FFV generally shows a decreasing trend, but under certain conditions there will be a certain degree of increase. Therefore, it is recommended that the mass fraction of the WWO modifier is 10%.

Key words: molecular simulation, biomass, thermodynamic properties, plant-based bio-asphalt, compatibility, intermolecular interaction

摘要：

借助分子动力学(MD)方法，构建了AAA-1沥青分子模型、4种不同废木油(WWO)改性剂掺量的生物沥青模型及其对应的4种WWO分子模型等9种体系，并验证了上述模型的有效性，基于微观指标分析了温度和改性剂掺量对WWO与石油沥青之间相容性的影响机制。结果表明：WWO与石油沥青的内聚能密度(CED)和溶解度参数均随温度的升高而逐渐减小；非键合与范德华相互作用能更适合作为WWO与石油沥青之间相互作用的评价指标；石油沥青与生物沥青的原子径向分布函数(RDF)曲线峰值位置(1.11 Å)大致相同，且峰高随着WWO的添加而略有下降；自由体积分数(FFV)会随着探针半径的增大而减小，随着温度的升高而增大，且加入WWO后，FFV总体呈现减小趋势，但在某些条件下会出现一定程度的增大。据此推荐WWO改性剂的掺量为10%。

关键词: 分子模拟, 生物质, 热力学性质, 植物基生物沥青, 相容性, 分子间相互作用

CLC Number:

TE 626

Zhi ZHENG, Naisheng GUO, Zhanping YOU, Jiawei WANG. Research on compatibility mechanisms between waste wood oil and petroleum asphalt through molecular dynamics[J]. CIESC Journal, 2023, 74(10): 4037-4050.

郑直, 郭乃胜, 尤占平, 王家伟. 废木油与石油沥青相容机制的分子动力学研究[J]. 化工学报, 2023, 74(10): 4037-4050.

Figures/Tables 21

References 45

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材料	热力学判据	计算结果	试验/模拟结果
石油沥青	密度 (298 K, 1 atm)/(g·cm^-3)	0.997	0.95~1.04^[35-36]
	CED_total/(10⁸ J·m^-3)	3.219	3.19~3.32^[28,37]
	δ/(J·cm^-3)^1/2	17.931	17.55^[38], 17.628^[39], 18.10^[40]
WWO	密度 (298 K, 1 atm)/(g·cm^-3)	1.059	1.09^[41], 1.10^[42]
	CED_total/(10⁸ J·m^-3)	4.331	—
	δ/(J·cm^-3)^1/2	21.060	21.25^[2]
生物沥青	密度 (298 K, 1 atm)/(g·cm^-3)	1.001	0.99^[43], 1.04^[25]
	CED_total/(10⁸ J·m^-3)	3.272	—
	δ/(J·cm^-3)^1/2	18.086	—

材料	热力学判据	计算结果	试验/模拟结果
石油沥青	密度 (298 K, 1 atm)/(g·cm^-3)	0.997	0.95~1.04^[35-36]
	CED_total/(10⁸ J·m^-3)	3.219	3.19~3.32^[28,37]
	δ/(J·cm^-3)^1/2	17.931	17.55^[38], 17.628^[39], 18.10^[40]
WWO	密度 (298 K, 1 atm)/(g·cm^-3)	1.059	1.09^[41], 1.10^[42]
	CED_total/(10⁸ J·m^-3)	4.331	—
	δ/(J·cm^-3)^1/2	21.060	21.25^[2]
生物沥青	密度 (298 K, 1 atm)/(g·cm^-3)	1.001	0.99^[43], 1.04^[25]
	CED_total/(10⁸ J·m^-3)	3.272	—
	δ/(J·cm^-3)^1/2	18.086	—

温度/K	CED_total/ （J·cm^-3)	CED_vdW/ （J·cm^-3)	CED_ele/ （J·cm^-3)	CED_other/ （J·cm^-3)
373	294.900	277.600	2.030	15.250
393	286.700	269.800	1.920	14.950
413	280.400	264.100	1.706	14.66
433	273.400	257.100	1.855	14.410
453	266.100	250.500	1.415	14.150

温度/K	CED_total/ （J·cm^-3)	CED_vdW/ （J·cm^-3)	CED_ele/ （J·cm^-3)	CED_other/ （J·cm^-3)
373	294.900	277.600	2.030	15.250
393	286.700	269.800	1.920	14.950
413	280.400	264.100	1.706	14.66
433	273.400	257.100	1.855	14.410
453	266.100	250.500	1.415	14.150

温度/K	δ_vdW/ （J·cm^-3)^1/2	δ_ele/ （J·cm^-3)^1/2	δ_other/ （J·cm^-3)^1/2	δ_Hansen/ （J·cm^-3)^1/2
373	16.657	1.418	3.905	17.167
393	16.420	1.380	3.866	16.925
413	16.243	1.279	3.828	16.737
433	16.028	1.337	3.795	16.525
453	15.818	1.172	3.761	16.301